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ID: ALA3678072
Max Phase: Preclinical
Molecular Formula: C33H42N4O11S
Molecular Weight: 702.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
Standard InChI: InChI=1S/C33H42N4O11S/c1-21(2)28(31(41)34-24(18-26(38)46-3)16-17-49(5,44)45)36-32(42)29(23-14-10-7-11-15-23)37-30(40)25(19-27(39)47-4)35-33(43)48-20-22-12-8-6-9-13-22/h6-17,21,24-25,28-29H,18-20H2,1-5H3,(H,34,41)(H,35,43)(H,36,42)(H,37,40)/b17-16+/t24-,25+,28+,29+/m1/s1
Standard InChI Key: ZAVOUVXKATZEMZ-IJRWZYHLSA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP9 Tchem Caspase-9 (154 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP5 Tchem Caspase-5 (109 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 702.78 | Molecular Weight (Monoisotopic): 702.2571 | AlogP: 1.45 | #Rotatable Bonds: 17 |
| Polar Surface Area: 212.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.52 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.14 | Np Likeness Score: -0.06 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):